Lochnerinine
PubChem CID: 443417
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| Compound Synonyms | Lochnerinine, C11812, methyl (1R,12S,20R)-12-ethyl-5-methoxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2(7),3,5,9-tetraene-10-carboxylate, AC1L9EMB, (-)-Lochnerinine, CHEBI:6511, SCHEMBL4143036, Q27107224 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCC3C4CC4CC4CCC12C43 |
| Np Classifier Class | Aspidosperma type |
| Deep Smiles | COcccccc6)NC=CC[C@][C@H][C@@]96CCN5CCC9O3)))))))))CC))))C=O)OC |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Aspidospermatan-type alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CCC3C4OC4CN4CCC12C34 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 753.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (1R,12S,20R)-12-ethyl-5-methoxy-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2(7),3,5,9-tetraene-10-carboxylate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H26N2O4 |
| Scaffold Graph Node Bond Level | C1=C2Nc3ccccc3C23CCN2CC4OC4C(C1)C23 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YKTXUUJZENEUGL-MKHRZCKRSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5909090909090909 |
| Logs | -4.126 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.171 |
| Synonyms | lochnerinine, lochneririne |
| Esol Class | Soluble |
| Functional Groups | CC1OC1C, CN(C)C, cNC(C)=C(C)C(=O)OC, cOC |
| Compound Name | Lochnerinine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 382.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 382.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.680823428571429 |
| Inchi | InChI=1S/C22H26N2O4/c1-4-21-10-13(19(25)27-3)17-22(14-6-5-12(26-2)9-15(14)23-17)7-8-24(20(21)22)11-16-18(21)28-16/h5-6,9,16,18,20,23H,4,7-8,10-11H2,1-3H3/t16?,18?,20-,21+,22-/m0/s1 |
| Smiles | CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC5C2O5)C6=C(N3)C=C(C=C6)OC)C(=O)OC |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Pusillus (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172360481 - 2. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/1368411 - 3. Outgoing r'ship
FOUND_INto/from Vinca Erecta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all